# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/72e99508-9fb1-4e68-ae78-c38c152baef4/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Ba2In2O5 / C2/c (15) / materials id 752827](https://mdr.nims.go.jp/datasets/a8ae66ad-55f3-4e6c-b2da-5e74b5ff068c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  32</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Ba In O   1.0    10.4210521800000002    0.0000000000000000    0.0322692300000000     0.0000000000000000    5.9723981999999998    0.0000000000000000    -4.1483772700000001    0.0000000000000000    9.5463287999999995 Ba In O   8   8  20Direct   0.0000000000000000  0.2287847900000000  0.2500000000000000   0.0000000000000000  0.7712152100000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.7287847900000000  0.2500000000000000   0.5000000000000000  0.2712152100000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.6387095600000000  0.7299354100000000  0.6384105900000000   0.8612904400000000  0.2299354100000000  0.8615894100000000   0.1387095600000000  0.7700645900000000  0.1384105900000000   0.3612904400000000  0.2700645900000000  0.3615894100000000   0.1387095600000000  0.2299354100000000  0.6384105900000000   0.3612904400000000  0.7299354100000000  0.8615894100000000   0.6387095600000000  0.2700645900000000  0.1384105900000000   0.8612904400000000  0.7700645900000000  0.3615894100000000   0.0000000000000000  0.2510607700000000  0.7500000000000000   0.6992081999999999  0.0568429100000000  0.7042900000000001   0.8007918000000001  0.5568429100000001  0.7957100000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.3007918000000000  0.9431570900000000  0.2957100000000000   0.1992082000000000  0.4431570900000000  0.2042900000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.7489392300000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.7510607700000000  0.7500000000000000   0.1992082000000000  0.5568429100000001  0.7042900000000001   0.3007918000000000  0.0568429100000000  0.7957100000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.8007918000000001  0.4431570900000000  0.2957100000000000   0.6992081999999999  0.9431570900000000  0.2042900000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.2489392300000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000